CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103310_p0_t0 (3418)

Formula C₁₈H₁₉FN₄O₂

MW 342.37

InChIKey KJZXYAAANXOWCW-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 4.2865

PSA 77.82

MR 97.8782

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.8695

PM7_Total_Energy_ev -4263.65163

PM7_Electronic_Energy_ev -32383.85742

PM7_Dipole_Debye 5.03428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.779

PM7_LUMO_Energy_ev -2.153

PM7_COSMO_Area_square_ang 350.57

PM7_COSMO_Volue_cubic_ang 403.44

PM7_Electron_Affinity_ev 2.153

PM7_Ionization_Energy_ev 8.779

PM7_Energy_Gap_ev 6.626

PM7_Global_Hardness_ev 3.313

PM7_Global_Softness_ev 0.3018412315122246

PM7_Chemical_Potential_ev -5.466

PM7_Electronigativity_ev 5.466

PM7_Back_Donation_Energy_ev -0.82825

PM7_Electrophilicity_ev 4.509078780561425

OPENEYE_Name ~{N}-(4-fluoro-1-nitro-acridin-9-yl)-~{N}',~{N}'-dimethyl-propane-1,3-diamine

SMILES c1ccc2c(c1)c(c3c(n2)c(ccc3[N+](=O)[O-])F)NCCCN(C)C

Canonical_SMILES CN(CCCNc1c2ccccc2nc2c1c(ccc2F)[N](=O)O)C

InChI 1/C18H19FN4O2/c1-22(2)11-5-10-20-17-12-6-3-4-7-14(12)21-18-13(19)8-9-15(16(17)18)23(24)25/h3-4,6-9H,5,10-11H2,1-2H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H20FN4O2/c1-22(2)11-5-10-20-17-12-6-3-4-7-14(12)21-18-13(19)8-9-15(16(17)18)23(24)25/h3-4,6-9H,5,10-11H2,1-2H3,(H,20,21)(H,24,25)

AuxInfo 1/1/N:14,15,1,2,16,3,4,6,5,17,18,7,13,9,12,8,11,10,25,20,19,21,22,23,24/E:(1,2)(24,25)/F:m/E:m/CRV:23.5/rA:44nCCCCCCCCCCCCCCCCCCNNNN+O-OFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;;d4s7;s8;s7d8;d5s8;d6s10;;;;s16;s16;s9d10;s11s17;s14s15s18;s12;s22;d22;s13;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;5.2154,.0028,0;5.2158,-1.0053,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;4.3415,.5094,0;4.3422,-1.5068,0;-.8736,4.4974,0;-1.7356,2.9951,0;.8638,2.5021,0;1.7312,2.0044,0;-.0035,2.9997,0;2.6038,-1.5046,0;2.5985,1.5067,0;-.8709,3.4974,0;4.3385,2.2594,0;3.4716,2.7579,0;5.2036,2.7609,0;4.3412,-2.5068,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;5.6486,.2525,0;5.6486,-1.2557,0;-.3736,4.4988,0;-.8749,4.9974,0;-1.3736,4.4961,0;-1.9867,3.4275,0;-1.4844,2.5628,0;-2.1679,2.744,0;.615,2.0684,0;1.1127,2.9357,0;1.98,2.4381,0;1.4823,1.5707,0;-.2524,2.5661,0;.2453,3.4334,0;3.0309,1.7579,0;

Duplicates CHEMBL103310_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103310_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103310_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103310_p0_t0.sdf

Formula	C₁₈H₁₉FN₄O₂
MW	342.37
InChIKey	KJZXYAAANXOWCW-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	4.2865
PSA	77.82
MR	97.8782
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.8695
PM7_Total_Energy_ev	-4263.65163
PM7_Electronic_Energy_ev	-32383.85742
PM7_Dipole_Debye	5.03428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.779
PM7_LUMO_Energy_ev	-2.153
PM7_COSMO_Area_square_ang	350.57
PM7_COSMO_Volue_cubic_ang	403.44
PM7_Electron_Affinity_ev	2.153
PM7_Ionization_Energy_ev	8.779
PM7_Energy_Gap_ev	6.626
PM7_Global_Hardness_ev	3.313
PM7_Global_Softness_ev	0.3018412315122246
PM7_Chemical_Potential_ev	-5.466
PM7_Electronigativity_ev	5.466
PM7_Back_Donation_Energy_ev	-0.82825
PM7_Electrophilicity_ev	4.509078780561425
OPENEYE_Name	~{N}-(4-fluoro-1-nitro-acridin-9-yl)-~{N}',~{N}'-dimethyl-propane-1,3-diamine
SMILES	c1ccc2c(c1)c(c3c(n2)c(ccc3[N+](=O)[O-])F)NCCCN(C)C
Canonical_SMILES	CN(CCCNc1c2ccccc2nc2c1c(ccc2F)[N](=O)O)C
InChI	1/C18H19FN4O2/c1-22(2)11-5-10-20-17-12-6-3-4-7-14(12)21-18-13(19)8-9-15(16(17)18)23(24)25/h3-4,6-9H,5,10-11H2,1-2H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H20FN4O2/c1-22(2)11-5-10-20-17-12-6-3-4-7-14(12)21-18-13(19)8-9-15(16(17)18)23(24)25/h3-4,6-9H,5,10-11H2,1-2H3,(H,20,21)(H,24,25)
AuxInfo	1/1/N:14,15,1,2,16,3,4,6,5,17,18,7,13,9,12,8,11,10,25,20,19,21,22,23,24/E:(1,2)(24,25)/F:m/E:m/CRV:23.5/rA:44nCCCCCCCCCCCCCCCCCCNNNN+O-OFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;;d4s7;s8;s7d8;d5s8;d6s10;;;;s16;s16;s9d10;s11s17;s14s15s18;s12;s22;d22;s13;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;5.2154,.0028,0;5.2158,-1.0053,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;4.3415,.5094,0;4.3422,-1.5068,0;-.8736,4.4974,0;-1.7356,2.9951,0;.8638,2.5021,0;1.7312,2.0044,0;-.0035,2.9997,0;2.6038,-1.5046,0;2.5985,1.5067,0;-.8709,3.4974,0;4.3385,2.2594,0;3.4716,2.7579,0;5.2036,2.7609,0;4.3412,-2.5068,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;5.6486,.2525,0;5.6486,-1.2557,0;-.3736,4.4988,0;-.8749,4.9974,0;-1.3736,4.4961,0;-1.9867,3.4275,0;-1.4844,2.5628,0;-2.1679,2.744,0;.615,2.0684,0;1.1127,2.9357,0;1.98,2.4381,0;1.4823,1.5707,0;-.2524,2.5661,0;.2453,3.4334,0;3.0309,1.7579,0;
Duplicates	CHEMBL103310_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103310_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103310_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103310_p0_t0.sdf